Počet záznamů: 1

Revisiting B20H16 by means of a joint computational/experimental NMR approach

  1. 1.
    0354501 - UACH-T 2011 RIV CZ eng J - Článek v odborném periodiku
    Hnyk, Drahomír - Holub, Josef - Jelínek, T. - Macháček, Jan - Londesborough, Michael Geoffrey Stephen
    Revisiting B20H16 by means of a joint computational/experimental NMR approach.
    Collection of Czechoslovak Chemical Communications. Roč. 75, č. 11 (2010), s. 1115-1123 ISSN 0010-0765
    Grant CEP: GA ČR GAP208/10/2269
    Výzkumný záměr: CEZ:AV0Z40320502
    Klíčová slova: boron * Ab initio calculations * NMR spectroscopy * clusters
    Kód oboru RIV: CA - Anorganická chemie
    Impakt faktor: 0.853, rok: 2010

    A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed delta(B-11) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D-2d-symmetrical molecule.
    Trvalý link: http://hdl.handle.net/11104/0193487